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US10500194, Example 27

E3L017797
Internal ID: BDB017797
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017797/BDB017797.sdf
Basic Properties
Compound ID
E3L017797
Internal ID
BDB017797
Molecular formula
C33H50N6O3S
Molecular weight
610.869000
Exact mass
610.366510
XLogP
3.8419
TPSA
106.6700
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
43 / 4
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
DBQQEPRTCPXBFA-WUFINQPMSA-N
SMILES
C=C(CN1CCN(C)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
Aliases
BDBM423138 (preferred) US10500194, Example 27 (source_name) BDBM423138 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM423138 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423138 Open - 10.7270/Q2CJ8GW1
PubChem CID135350729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CCN(C)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017797/BDB017797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017797/BDB017797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017797/BDB017797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017797/BDB017797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017797/BDB017797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423138 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1